GENERAL INFO

Title: CH_revDSD-PBEP86_2021_def2-QZVP_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471606
Program: Orca 6.0.0 - RELEASE
Author: Mulks, Florian
Formula: CH
Calculation type: Single point
Method: DFT ( revDSD-PBEP86/2021 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.120531

Total SCF energy

Value Units
Total Energy -38.35875975717622 Eh
Nuclear Repulsion 2.83353670266769 Eh
Electronic Energy -41.19229032473720 Eh
One Electron Energy -56.62538546682678 Eh
Two Electron Energy 15.43309514208957 Eh
Potential Energy -76.63942837793192 Eh
Kinetic Energy 38.28066862075569 Eh
Virial Ratio 2.00203996270792
MP2 Energy -38.43379544 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.969861211 0.355091019 -0.614770192
y 0.000000000 0.000000014 0.000000014
z 0.000000000 -0.000000000 -0.000000000
μ [Debye] 1.562621645

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.35875976 Eh
Final Single Point Energy -38.43379544 Eh
Nuclear Repulsion 2.8335367 Eh
<S^2> 0.757 (expected value: 0.75)
MP2 Energy -38.43379544 Eh

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